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The goal of the course to provide the PhD. students with a user-oriented overview of quantum chemistry with a pragmatic aim to apply the QC tools to assist experiment. Emphasis will be put on the theoretical support of various types of spectroscopies. The student will be able to use techniques of theoretical chemistry to interpret experimental data. At the user level, he will understand the concepts of quantum theory of molecules and statistical mechanics.
Last update: Pátková Vlasta (16.11.2018)
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1. Frank Jensen: Introduction to Computational Chemistry. Wiley, 2007. 2. Christopher J. Cramer" Essentials fo computational chemistry. Wiley, 2006. Last update: Pátková Vlasta (16.11.2018)
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1. Basics of applied quantum chemistry: methods and basis sets 2. Geometry optimization: algorithms and applications 3. Optimization of large molecules: semiemprical methods, molecular mechanics and force fields 4. Transition states and reaction paths 5. Thermodynamics of chemical reactions in the gas phase: foundations of statistical thermodynamics and applications in the context of quantum chemistry 6. Electrical properties of molecules: approaches and applications 7. Analysis of wave function: population analysis, NBO 8. Modeling of vibrational spectra 9. Modeling electronic spectra 1: UV spectra 10. Modeling of electronic spectra 2: X-ray spectra 11. Theoretical foundations of photochemistry, fluorescence spectroscopy 12. Modeling of condensed phase reactions: implicit models, computational electrochemistry 13. Molecular Simulations 1: Monte Carlo Methods 14. Molecular simulations 2: molecular dynamics, ab initio MD Last update: Pátková Vlasta (16.11.2018)
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Basic knowledge of quantum mechanics, quantum chemistry and physical chemistry. Last update: Pátková Vlasta (16.11.2018)
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